N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 576072
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc(cs1)CNC(=O)c1c2c(nc(c1C)C)ccc(c2)C)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCc1csc(n1)N(C)C)c(c(n2)C)C
• InChI: InChI=1S/C19H22N4OS/c1-11-6-7-16-15(8-11)17(12(2)13(3)21-16)18(24)20-9-14-10-25-19(22-14)23(4)5/h6-8,10H,9H2,1-5H3,(H,20,24)
• InChIKey: GBEKESDTQWBQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2973175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.607098
• LogD (pH = 7.4): 3.6202908
• Log P: 3.6204615
• 摩尔折射率: 101.829 cm^3
• 极化性: 39.088207 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4